(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H16N4O9S — CID 139615230

IUPAC(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS(=O)[C@H]12)c1ccco1
InChIInChI=1S/C16H16N4O9S/c1-27-19-9(8-3-2-4-28-8)12(21)18-10-13(22)20-11(15(23)24)7(5-29-16(17)25)6-30(26)14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10?,14-,30?/m1/s1
InChIKeyXBHXKLVFFPMQEC-NYYXIZQFSA-N
MW440.39 g/mol
LogP-1.52
Rot. Bonds7

About (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139615230) has the molecular formula C16H16N4O9S and a molecular weight of 440.39 g/mol. Its IUPAC name is (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139615230
Molecular FormulaC16H16N4O9S
Molecular Weight440.39 g/mol
Exact Mass440.06
IUPAC Name(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS(=O)[C@H]12)c1ccco1
InChIInChI=1S/C16H16N4O9S/c1-27-19-9(8-3-2-4-28-8)12(21)18-10-13(22)20-11(15(23)24)7(5-29-16(17)25)6-30(26)14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10?,14-,30?/m1/s1
InChIKeyXBHXKLVFFPMQEC-NYYXIZQFSA-N
XLogP-1.52
TPSA190.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22791996
tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
benzoic acid;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175586786
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethyl acetate
CID 174844310
sodium (6S,7R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131632591
3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45358172
(6R,7R)-3-(tert-butylcarbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54276326
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800321
1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3379942
(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425796
(6R,7R)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763506
(6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88747307

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139615230) is (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS(=O)[C@H]12)c1ccco1.
What is the InChIKey of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is XBHXKLVFFPMQEC-NYYXIZQFSA-N. The full InChI is InChI=1S/C16H16N4O9S/c1-27-19-9(8-3-2-4-28-8)12(21)18-10-13(22)20-11(15(23)24)7(5-29-16(17)25)6-30(26)14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10?,14-,30?/m1/s1.
What are the key properties of (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 440.39 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).